REMARK Name = BDB028929 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.503 -1.586 3.356 0.00 0.00 +0.153 C ATOM 2 N LIG 1 3.667 -1.545 2.177 0.00 0.00 -0.302 N ATOM 3 C LIG 1 4.060 -0.698 1.130 0.00 0.00 +0.263 A ATOM 4 O LIG 1 5.072 -0.003 1.162 0.00 0.00 -0.267 OA ATOM 5 C LIG 1 3.158 -0.740 -0.002 0.00 0.00 +0.091 A ATOM 6 C LIG 1 3.109 -0.074 -1.259 0.00 0.00 +0.014 A ATOM 7 C LIG 1 2.002 -0.576 -1.926 0.00 0.00 +0.097 A ATOM 8 N LIG 1 1.397 -1.509 -1.123 0.00 0.00 -0.322 N ATOM 9 C LIG 1 2.081 -1.597 0.060 0.00 0.00 +0.149 A ATOM 10 N LIG 1 1.717 -2.405 1.085 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 2.535 -2.343 2.095 0.00 0.00 +0.204 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 3.972 0.948 -1.827 0.00 0.00 -0.013 A ATOM 13 C LIG 1 4.356 2.057 -1.062 0.00 0.00 +0.025 A ATOM 14 C LIG 1 5.203 3.037 -1.599 0.00 0.00 +0.080 A ATOM 15 C LIG 1 5.638 2.935 -2.928 0.00 0.00 +0.147 A ATOM 16 C LIG 1 5.255 1.825 -3.692 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 5.774 1.639 -5.331 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 4.431 0.837 -3.145 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 5.598 4.156 -0.708 0.00 0.00 +0.245 C ATOM 20 O LIG 1 4.868 4.575 0.179 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 6.845 4.687 -0.912 0.00 0.00 -0.325 N ATOM 22 H LIG 1 7.150 5.307 -0.171 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 7.570 4.095 -1.305 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 6.412 3.904 -3.517 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 6.406 4.703 -2.954 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 6 12 BRANCH 8 26 ATOM 26 C LIG 1 0.250 -2.324 -1.483 0.00 0.00 +0.219 C BRANCH 26 27 ATOM 27 C LIG 1 -1.059 -1.752 -0.979 0.00 0.00 +0.237 C ATOM 28 N LIG 1 -1.185 -1.757 0.404 0.00 0.00 -0.283 N ATOM 29 H LIG 1 -0.328 -1.913 0.941 0.00 0.00 +0.155 HD ATOM 30 O LIG 1 -1.908 -1.356 -1.774 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 -2.330 -1.393 1.158 0.00 0.00 +0.057 A ATOM 32 C LIG 1 -2.203 -1.186 2.533 0.00 0.00 +0.080 A ATOM 33 CL LIG 1 -0.698 -1.317 3.358 0.00 0.00 -0.080 Cl ATOM 34 C LIG 1 -3.339 -0.852 3.247 0.00 0.00 +0.134 A ATOM 35 N LIG 1 -4.570 -0.721 2.694 0.00 0.00 -0.239 NA ATOM 36 C LIG 1 -4.710 -0.921 1.365 0.00 0.00 +0.123 A ATOM 37 C LIG 1 -3.605 -1.274 0.587 0.00 0.00 +0.068 A BRANCH 36 38 ATOM 38 N LIG 1 -5.975 -0.846 0.817 0.00 0.00 -0.307 N ATOM 39 C LIG 1 -6.219 -0.300 -0.539 0.00 0.00 +0.103 C ATOM 40 C LIG 1 -7.464 -1.023 -1.089 0.00 0.00 +0.182 C ATOM 41 O LIG 1 -8.560 -0.486 -0.290 0.00 0.00 -0.373 OA ATOM 42 C LIG 1 -7.918 0.454 0.614 0.00 0.00 +0.137 C ATOM 43 C LIG 1 -6.829 1.066 -0.248 0.00 0.00 +0.058 C ATOM 44 C LIG 1 -7.083 -0.331 1.658 0.00 0.00 +0.138 C ENDBRANCH 36 38 ENDBRANCH 28 31 ENDBRANCH 26 27 ENDBRANCH 8 26 TORSDOF 7